ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride

C12H20Cl2N2O3 — CID 167768464

IUPACethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1ccc(CN2CCC(N)C2)o1.Cl.Cl
InChIInChI=1S/C12H18N2O3.2ClH/c1-2-16-12(15)11-4-3-10(17-11)8-14-6-5-9(13)7-14;;/h3-4,9H,2,5-8,13H2,1H3;2*1H
InChIKeyIRJXDTSPBXBIIG-UHFFFAOYSA-N
MW311.21 g/mol
LogP1.83
Rot. Bonds4

About ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride

ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride (PubChem CID 167768464) has the molecular formula C12H20Cl2N2O3 and a molecular weight of 311.21 g/mol. Its IUPAC name is ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride
PubChem CID167768464
Molecular FormulaC12H20Cl2N2O3
Molecular Weight311.21 g/mol
Exact Mass310.09
IUPAC Nameethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1ccc(CN2CCC(N)C2)o1.Cl.Cl
InChIInChI=1S/C12H18N2O3.2ClH/c1-2-16-12(15)11-4-3-10(17-11)8-14-6-5-9(13)7-14;;/h3-4,9H,2,5-8,13H2,1H3;2*1H
InChIKeyIRJXDTSPBXBIIG-UHFFFAOYSA-N
XLogP1.83
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]furan-2-carboxylate;hydrochloride
CID 120909270
methyl 5-[(4-amino-3-methylpiperidin-1-yl)methyl]furan-2-carboxylate
CID 79868617
ethyl (3S)-1-[(5-methoxycarbonylfuran-2-yl)methyl]piperidine-3-carboxylate
CID 81338404
(3R)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905330
methyl 5-[[4-(1-aminoethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 63596044
ethyl 2-amino-4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-5-bromocyclohexa-1,3-diene-1-carboxylate
CID 163463643
ethyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate;hydrochloride
CID 120906103
methyl 5-[[3-(methylaminomethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 61204990
(3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 94339773
(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 68965269
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
(3-aminopyrrolidin-1-yl)-(5-ethylfuran-2-yl)methanone
CID 79094746

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride?
The IUPAC name of ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride (CID 167768464) is ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride is CCOC(=O)c1ccc(CN2CCC(N)C2)o1.Cl.Cl.
What is the InChIKey of ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride?
The InChIKey is IRJXDTSPBXBIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3.2ClH/c1-2-16-12(15)11-4-3-10(17-11)8-14-6-5-9(13)7-14;;/h3-4,9H,2,5-8,13H2,1H3;2*1H.
What are the key properties of ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride?
ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride has a molecular weight of 311.21 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-aminopyrrolidin-1-yl)methyl]furan-2-carboxylate;dihydrochloride is sourced from PubChem (CID 167768464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).